The order–disorder potential of the crystal structure of monohydrocalcite, CaCO3·H2O

Original Paper
  • 76 Downloads

Abstract

Monohydrocalcite, CaCO3·H2O, forms a P31 structure composed of composite rods in which a spiral arrangement of Ca ions is accompanied by spiral arrangements of CO3 groups and of H2O molecules. The atom arrangement on the surface of the rods has rod symmetry P3121 whereas in the rod interior the atoms and atom groups have symmetry P31, which allows for two opposite orientations of a composite rod in respect to the [00.1] direction, connected with minimal change in the inter-rod bonding scheme. The ordered crystal structure contains both rod orientations in a complicated periodic arrangement but various degrees of disorder should occur, generating only small energy penalty.

Keywords

Monohydrocalcite Hydrous calcium carbonate Crystal structure Order-disorder potential 

Notes

Acknowledgements

This study was conducted while the present author was engaged as sessional lecturer at DTU BYG (Department of Civil Engineering, Danish Technical University). Careful reviews of two anonymous referees and the assistance of associate editor Luca Bindi are appreciated.

References

  1. Costa SN, Freire VN, Caetano EWS, Maia FF Jr, Barboza CA, Fulco UL, Albuquerque EL (2016) DFT calculations with van der Waals interactions of hydrated calcium carbonate crystals CaCO3.(H2O, 6H2O): structural, electronic, optical, and vibrational properties. J Phys Chem A 120:5752–5765CrossRefGoogle Scholar
  2. Demichelis R, Raiteri P, Gale JD, Dovesi R (2013) Examining the accuracy of density functional theory for predicting the thermodynamics of water incorporation into minerals: the hydrates of calcium carbonate. J Phys Chem C 117:17814–17823CrossRefGoogle Scholar
  3. Demichelis R, Raiteri P, Gale JD (2014) Structure of hydrated calcium carbonates: a first-principles study. J Cryst Growth 401:33–37CrossRefGoogle Scholar
  4. Dornberger-Schiff K (1956) On the order-disorder structures (O-D structures). Acta Crystallogr 9:593–601CrossRefGoogle Scholar
  5. Dornberger-Schiff K (1966) Lehrgang über OD-Strukturen. Akademie-Verlag, BerlinGoogle Scholar
  6. Effenberger H (1981) Kristallstruktur und Infrarot-Absorptionsspektrum von synthetischem Monohydrocalcit, CaCO3. H2O. Monatsh Chem 112:899–909CrossRefGoogle Scholar
  7. Fukushi K, Munemoto T, Sakai M, Yagi S (2011) Monohydrocalcite: a promising remediation material for hazardous anions. Sci Technol Adv Mater 12(6):064702. doi: 10.1088/1468-6996/12/6/064702 CrossRefGoogle Scholar
  8. Kamiya K, Sakka S, Terada K (1977) Aragonite formation through precipitation of calcium carbonate monohydrate. Mater Res Bull 12:1095–1102CrossRefGoogle Scholar
  9. Kimura T, Koga N (2011) Thermal dehydration of monohydrocalcite: overall kinetics and physico-geometrical mechanisms. J Phys Chem A 115:10491–10501CrossRefGoogle Scholar
  10. Munemoto T, Fukushi K (2009) Solubility of monohydrocalcite between 5 to 40 degrees C. Geochim Cosmochim Ac 73:A916Google Scholar
  11. Munemoto T, Fukushi K (2010) Formation and stability of monohydrocalcite. Geochim Cosmochim Ac 74:A738CrossRefGoogle Scholar
  12. Nishiyama R, Munemoto T, Fukushi K (2013) Formation condition of monohydrocalcite from CaCl2-MgCl2-Na2CO3 solutions. Geochim Cosmochim Ac 10:217–231CrossRefGoogle Scholar
  13. Rodriguez-Blanco JD, Shaw S, Bots P, Roncal-Herrero T, Benning LG (2014) The role of Mg in the crystallization of monohydrocalcite. Geochim Cosmochim Ac 127:204–220CrossRefGoogle Scholar
  14. Swainson IP (2008) The structure of monohydrocalcite and the phase composition of the beach deposits of lake Butler and Lake Fellmongery, South Australia. Am Mineral 93:1014–1018CrossRefGoogle Scholar
  15. Wang Y-Y, Yao Q-Z, Zhou GT, Fu S-Q (2013) Transformation of amorphous calcium carbonate into monohydrocalcite in aqueous solution: a biomimetic mineralization study. Eur J Mineral 27:717–729CrossRefGoogle Scholar

Copyright information

© Springer-Verlag GmbH Austria 2017

Authors and Affiliations

  1. 1.DTU BygDanish Technical UniversityKongens LyngbyDenmark
  2. 2.Department of Geoscience and Natural Resources ManagementUniversity of CopenhagenCopenhagenDenmark

Personalised recommendations